Information card for entry 7044549

Structure parameters

• Formula: C33 H30 Br N4 O4 Re
• Calculated formula: C33 H30 Br N4 O4 Re
• SMILES: [Re]1(C#[O])(C#[O])([n]2cccc3ccc4ccc[n]1c4c23)(C#[O])=C1Nc2ccccc2N1Cc1c(C)cc(C)cc1C.[Br-].OC
• Title of publication: Benzannulated Re(i)‒NHC complexes: synthesis, photophysical properties and antimicrobial activity
• Authors of publication: Siegmund, Daniel; Lorenz, Nicole; Gothe, Yvonne; Spies, Christian; Geissler, Bastian; Prochnow, Pascal; Nuernberger, Patrick; Bandow, Julia E.; Metzler-Nolte, Nils
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 18.0169 ± 0.0004 Å
• b: 28.4257 ± 0.0006 Å
• c: 12.1002 ± 0.0003 Å
• α: 90°
• β: 99.558 ± 0.002°
• γ: 90°
• Cell volume: 6111 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No